N-[2-[ethyl-[(E)-prop-1-enyl]amino]ethyl]-2-(4-fluorophenyl)-5-methylsulfonylbenzamide

C21H25FN2O3S — CID 143289036

IUPACN-[2-[ethyl-[(E)-prop-1-enyl]amino]ethyl]-2-(4-fluorophenyl)-5-methylsulfonylbenzamide
SMILESC/C=C/N(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1-c1ccc(F)cc1
InChIInChI=1S/C21H25FN2O3S/c1-4-13-24(5-2)14-12-23-21(25)20-15-18(28(3,26)27)10-11-19(20)16-6-8-17(22)9-7-16/h4,6-11,13,15H,5,12,14H2,1-3H3,(H,23,25)/b13-4+
InChIKeyUMDVANYNVJPEGD-YIXHJXPBSA-N
MW404.51 g/mol
LogP3.48
Rot. Bonds8

About N-[2-[ethyl-[(E)-prop-1-enyl]amino]ethyl]-2-(4-fluorophenyl)-5-methylsulfonylbenzamide

N-[2-[ethyl-[(E)-prop-1-enyl]amino]ethyl]-2-(4-fluorophenyl)-5-methylsulfonylbenzamide (PubChem CID 143289036) has the molecular formula C21H25FN2O3S and a molecular weight of 404.51 g/mol. Its IUPAC name is N-[2-[ethyl-[(E)-prop-1-enyl]amino]ethyl]-2-(4-fluorophenyl)-5-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-[ethyl-[(E)-prop-1-enyl]amino]ethyl]-2-(4-fluorophenyl)-5-methylsulfonylbenzamide
PubChem CID143289036
Molecular FormulaC21H25FN2O3S
Molecular Weight404.51 g/mol
Exact Mass404.16
IUPAC NameN-[2-[ethyl-[(E)-prop-1-enyl]amino]ethyl]-2-(4-fluorophenyl)-5-methylsulfonylbenzamide
SMILESC/C=C/N(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1-c1ccc(F)cc1
InChIInChI=1S/C21H25FN2O3S/c1-4-13-24(5-2)14-12-23-21(25)20-15-18(28(3,26)27)10-11-19(20)16-6-8-17(22)9-7-16/h4,6-11,13,15H,5,12,14H2,1-3H3,(H,23,25)/b13-4+
InChIKeyUMDVANYNVJPEGD-YIXHJXPBSA-N
XLogP3.48
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[ethyl-[(E)-prop-1-enyl]amino]ethyl]-2-(4-fluorophenyl)-5-methylsulfonylbenzamide?
The IUPAC name of N-[2-[ethyl-[(E)-prop-1-enyl]amino]ethyl]-2-(4-fluorophenyl)-5-methylsulfonylbenzamide (CID 143289036) is N-[2-[ethyl-[(E)-prop-1-enyl]amino]ethyl]-2-(4-fluorophenyl)-5-methylsulfonylbenzamide.
What is the SMILES notation for N-[2-[ethyl-[(E)-prop-1-enyl]amino]ethyl]-2-(4-fluorophenyl)-5-methylsulfonylbenzamide?
The canonical SMILES for N-[2-[ethyl-[(E)-prop-1-enyl]amino]ethyl]-2-(4-fluorophenyl)-5-methylsulfonylbenzamide is C/C=C/N(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1-c1ccc(F)cc1.
What is the InChIKey of N-[2-[ethyl-[(E)-prop-1-enyl]amino]ethyl]-2-(4-fluorophenyl)-5-methylsulfonylbenzamide?
The InChIKey is UMDVANYNVJPEGD-YIXHJXPBSA-N. The full InChI is InChI=1S/C21H25FN2O3S/c1-4-13-24(5-2)14-12-23-21(25)20-15-18(28(3,26)27)10-11-19(20)16-6-8-17(22)9-7-16/h4,6-11,13,15H,5,12,14H2,1-3H3,(H,23,25)/b13-4+.
What are the key properties of N-[2-[ethyl-[(E)-prop-1-enyl]amino]ethyl]-2-(4-fluorophenyl)-5-methylsulfonylbenzamide?
N-[2-[ethyl-[(E)-prop-1-enyl]amino]ethyl]-2-(4-fluorophenyl)-5-methylsulfonylbenzamide has a molecular weight of 404.51 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[ethyl-[(E)-prop-1-enyl]amino]ethyl]-2-(4-fluorophenyl)-5-methylsulfonylbenzamide is sourced from PubChem (CID 143289036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).